ChemSpider 2D Image | (3S)-3-Phenyl-1-[(6S)-6,7,8,9-tetrahydronaphtho[1,2-d][1,3]dioxol-6-ylmethyl]pyrrolidine | C22H25NO2

(3S)-3-Phenyl-1-[(6S)-6,7,8,9-tetrahydronaphtho[1,2-d][1,3]dioxol-6-ylmethyl]pyrrolidine

  • Molecular FormulaC22H25NO2
  • Average mass335.439 Da
  • Monoisotopic mass335.188538 Da
  • ChemSpider ID8557765

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3S)-3-Phenyl-1-[(6S)-6,7,8,9-tetrahydronaphtho[1,2-d][1,3]dioxol-6-ylmethyl]pyrrolidin [German] [ACD/IUPAC Name]
(3S)-3-Phenyl-1-[(6S)-6,7,8,9-tetrahydronaphtho[1,2-d][1,3]dioxol-6-ylmethyl]pyrrolidine [ACD/IUPAC Name]
(3S)-3-Phényl-1-[(6S)-6,7,8,9-tétrahydronaphto[1,2-d][1,3]dioxol-6-ylméthyl]pyrrolidine [French] [ACD/IUPAC Name]
Pyrrolidine, 3-phenyl-1-[[(6S)-6,7,8,9-tetrahydronaphtho[1,2-d]-1,3-dioxol-6-yl]methyl]-, (3S)- [ACD/Index Name]
(3R)-3-phenyl-1-[[(6R)-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-6-yl]methyl]pyrrolidine
(S)-3-Phenyl-1-[(S)-1-(6,7,8,9-tetrahydro-naphtho[1,2-d][1,3]dioxol-6-yl)methyl]-pyrrolidine
148152-63-0 [RN]
Napitane
UNII-5Y6TH3C053

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 469.1±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 157.5±17.1 °C
Index of Refraction: 1.606
Molar Refractivity: 98.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 2.39
ACD/KOC (pH 5.5): 8.79
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 20.59
ACD/KOC (pH 7.4): 75.78
Polar Surface Area: 22 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 285.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-008  (Modified Grain method)
    Subcooled liquid VP: 7.68E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.043
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026842 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-010  atm-m3/mole
   Group Method:   3.79E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.660E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -7.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9385
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8843  (months      )
   Biowin4 (Primary Survey Model) :   3.0293  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1699
   Biowin6 (MITI Non-Linear Model):   0.0943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3112
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000102 Pa (7.68E-007 mm Hg)
  Log Koa (Koawin est  ): 13.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0293 
       Octanol/air (Koa) model:  12.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.514 
       Mackay model           :  0.701 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.4872 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.608 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.535E+005
      Log Koc:  5.548 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.690 (BCF = 4903)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.83E+004  hours   (1179 days)
    Half-Life from Model Lake : 3.088E+005  hours   (1.287E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.02            1.58         1000       
   Water     4.17            1.44e+003    1000       
   Soil      44.3            2.88e+003    1000       
   Sediment  51.5            1.3e+004     0          
     Persistence Time: 3.38e+003 hr

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